3-(3-amino-2-fluoropropoxy)-5-[3-(aminomethyl)phenyl]benzenethiol

C16H19FN2OS — CID 123349978

IUPAC3-(3-amino-2-fluoropropoxy)-5-[3-(aminomethyl)phenyl]benzenethiol
SMILESNCc1cccc(-c2cc(S)cc(OCC(F)CN)c2)c1
InChIInChI=1S/C16H19FN2OS/c17-14(9-19)10-20-15-5-13(6-16(21)7-15)12-3-1-2-11(4-12)8-18/h1-7,14,21H,8-10,18-19H2
InChIKeyBHAUXZOYVNSILE-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.78
Rot. Bonds6

About 3-(3-amino-2-fluoropropoxy)-5-[3-(aminomethyl)phenyl]benzenethiol

3-(3-amino-2-fluoropropoxy)-5-[3-(aminomethyl)phenyl]benzenethiol (PubChem CID 123349978) has the molecular formula C16H19FN2OS and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-(3-amino-2-fluoropropoxy)-5-[3-(aminomethyl)phenyl]benzenethiol.

Molecular Properties

Compound Name3-(3-amino-2-fluoropropoxy)-5-[3-(aminomethyl)phenyl]benzenethiol
PubChem CID123349978
Molecular FormulaC16H19FN2OS
Molecular Weight306.41 g/mol
Exact Mass306.12
IUPAC Name3-(3-amino-2-fluoropropoxy)-5-[3-(aminomethyl)phenyl]benzenethiol
SMILESNCc1cccc(-c2cc(S)cc(OCC(F)CN)c2)c1
InChIInChI=1S/C16H19FN2OS/c17-14(9-19)10-20-15-5-13(6-16(21)7-15)12-3-1-2-11(4-12)8-18/h1-7,14,21H,8-10,18-19H2
InChIKeyBHAUXZOYVNSILE-UHFFFAOYSA-N
XLogP2.78
TPSA61.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(3-amino-2-fluoropropoxy)-5-[3-(aminomethyl)phenyl]benzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-fluoropropoxy)-5-[3-(aminomethyl)phenyl]benzenethiol?
The IUPAC name of 3-(3-amino-2-fluoropropoxy)-5-[3-(aminomethyl)phenyl]benzenethiol (CID 123349978) is 3-(3-amino-2-fluoropropoxy)-5-[3-(aminomethyl)phenyl]benzenethiol.
What is the SMILES notation for 3-(3-amino-2-fluoropropoxy)-5-[3-(aminomethyl)phenyl]benzenethiol?
The canonical SMILES for 3-(3-amino-2-fluoropropoxy)-5-[3-(aminomethyl)phenyl]benzenethiol is NCc1cccc(-c2cc(S)cc(OCC(F)CN)c2)c1.
What is the InChIKey of 3-(3-amino-2-fluoropropoxy)-5-[3-(aminomethyl)phenyl]benzenethiol?
The InChIKey is BHAUXZOYVNSILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2OS/c17-14(9-19)10-20-15-5-13(6-16(21)7-15)12-3-1-2-11(4-12)8-18/h1-7,14,21H,8-10,18-19H2.
What are the key properties of 3-(3-amino-2-fluoropropoxy)-5-[3-(aminomethyl)phenyl]benzenethiol?
3-(3-amino-2-fluoropropoxy)-5-[3-(aminomethyl)phenyl]benzenethiol has a molecular weight of 306.41 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-fluoropropoxy)-5-[3-(aminomethyl)phenyl]benzenethiol is sourced from PubChem (CID 123349978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).